Crystallography Open Database

Information card for entry 4002043

4002042 << 4002043 >> 4002044

Preview

Coordinates	4002043.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu3(BTC)2]+cyclohexane
Formula	C27 H25.32 Cu3 O12.66
Calculated formula	C27 H7.26 Cu3 O12.624
Title of publication	Guest Adsorption in the Nanoporous Metal‒Organic Framework Cu3(1,3,5-Benzenetricarboxylate)2: CombinedIn SituX-ray Diffraction and Vapor Sorption
Authors of publication	Peterson, Vanessa K.; Southon, Peter D.; Halder, Gregory J.; Price, David J.; Bevitt, Joseph J.; Kepert, Cameron J.
Journal of publication	Chemistry of Materials
Year of publication	2014
Journal volume	26
Journal issue	16
Pages of publication	4712
a	26.2498 ± 0.0004 Å
b	26.2498 ± 0.0004 Å
c	26.2498 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	18087.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.237
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4002043.cif
122880	2014-09-06	cif/ Updating files of 4002043, 4002044, 4002045, 4002046, 4002047, 4002048, 4002049, 4002050, 4002051, 4002052 Original log message: Adding full bibliography for 4002043--4002052.cif.	4002043.cif
122383	2014-08-22	cif/ Adding structures of 4002043 via cif-deposit CGI script.	4002043.cif